Compound Detail
CHEMBL5191783
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C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(Nc4ccc(C5CC5)nc4)c3Cl)CC2=O)CCO1
Basic Information
| ChEMBL ID | CHEMBL5191783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRQARCCHBBGTDO-LCAJTWGOSA-N |
13
Targets
15
Activities
1
Assay Types
15
PK Parameters
16
Publications
0
Known Names
Molecular Properties
468.0
MW (Da)
4.90
ALogP
5
HBA
3
HBD
90.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 15 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin X CHEMBL4523390 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.15 | 6.725 | 7.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.85 | 7.75 | 14.0 | 2 |
| Cathepsin D CHEMBL2581 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Renin CHEMBL286 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Plasmepsin IX CHEMBL5169236 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Potassium voltage-gated channel subfamily A member 5 CHEMBL4306 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Sodium channel protein type 8 subunit alpha CHEMBL5202 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| A-type voltage-gated potassium channel KCND3 CHEMBL1964 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2.0 | 10^6nM | Mus musculus |
| AUC | 819.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1506.96 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 7675.2 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 29109.6 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 20.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.28 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 736.0 | nM | Rattus norvegicus |
| Cmax | 2730.0 | nM | Canis lupus familiaris |
| F | 94.0 | % | Rattus norvegicus |
| F | 193.0 | % | Canis lupus familiaris |
| T1/2 | 7.0 | hr | Rattus norvegicus |
| T1/2 | 20.0 | hr | Canis lupus familiaris |
| Tmax | 8.0 | hr | Rattus norvegicus |
| Tmax | 8.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine